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2,12,16,19,29-Pentazaoctacyclo[15.13.1.118,26.01,10.03,8.013,31.020,25.030,32]dotriaconta-3,5,7,13(31),16,18,20,22,24,26(32),27,29-dodecaen-9-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 0f4159ed-dca0-454c-9668-91dff93b9c85
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 2,12,16,19,29-pentazaoctacyclo[15.13.1.118,26.01,10.03,8.013,31.020,25.030,32]dotriaconta-3,5,7,13(31),16,18,20,22,24,26(32),27,29-dodecaen-9-one
SMILES (Canonical) C1CN=C2C3=C1NCC4C3(C5=NC=CC6=C5C2=NC7=CC=CC=C67)NC8=CC=CC=C8C4=O
SMILES (Isomeric) C1CN=C2C3=C1NCC4C3(C5=NC=CC6=C5C2=NC7=CC=CC=C67)NC8=CC=CC=C8C4=O
InChI InChI=1S/C27H19N5O/c33-25-16-6-2-4-8-19(16)32-27-17(25)13-30-20-10-12-28-24(22(20)27)23-21-15(9-11-29-26(21)27)14-5-1-3-7-18(14)31-23/h1-9,11,17,30,32H,10,12-13H2
InChI Key GJPMWSLYCRRXNF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H19N5O
Molecular Weight 429.50 g/mol
Exact Mass 429.15896025 g/mol
Topological Polar Surface Area (TPSA) 79.30 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,12,16,19,29-Pentazaoctacyclo[15.13.1.118,26.01,10.03,8.013,31.020,25.030,32]dotriaconta-3,5,7,13(31),16,18,20,22,24,26(32),27,29-dodecaen-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9619 96.19%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier + 0.8234 82.34%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5363 53.63%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.9138 91.38%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.7183 71.83%
BSEP inhibitior + 0.9433 94.33%
P-glycoprotein inhibitior + 0.8159 81.59%
P-glycoprotein substrate - 0.5386 53.86%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate - 0.5877 58.77%
CYP2D6 substrate - 0.8153 81.53%
CYP3A4 inhibition - 0.9371 93.71%
CYP2C9 inhibition - 0.7852 78.52%
CYP2C19 inhibition - 0.7476 74.76%
CYP2D6 inhibition - 0.6302 63.02%
CYP1A2 inhibition + 0.5324 53.24%
CYP2C8 inhibition + 0.6133 61.33%
CYP inhibitory promiscuity - 0.6204 62.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6533 65.33%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9846 98.46%
Skin irritation - 0.7262 72.62%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8494 84.94%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8112 81.12%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5541 55.41%
Acute Oral Toxicity (c) III 0.6038 60.38%
Estrogen receptor binding + 0.7568 75.68%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.5264 52.64%
Glucocorticoid receptor binding + 0.6759 67.59%
Aromatase binding + 0.6821 68.21%
PPAR gamma + 0.8672 86.72%
Honey bee toxicity - 0.8318 83.18%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.3837 38.37%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 96.65% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.41% 99.23%
CHEMBL4302 P08183 P-glycoprotein 1 96.26% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.96% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.90% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.35% 95.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 93.75% 96.47%
CHEMBL3524 P56524 Histone deacetylase 4 93.68% 92.97%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 92.35% 96.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.49% 94.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.08% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.50% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.39% 90.08%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.13% 96.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.46% 96.39%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.36% 88.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.33% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.80% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.72% 97.64%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.67% 96.25%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.07% 95.83%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.54% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 84.38% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.17% 85.14%
CHEMBL202 P00374 Dihydrofolate reductase 83.12% 89.92%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.24% 83.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.66% 85.49%
CHEMBL228 P31645 Serotonin transporter 80.50% 95.51%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.31% 98.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.29% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Harrisonia perforata

Cross-Links

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PubChem 85446127
LOTUS LTS0159607
wikiData Q104938564